4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate

C17H19F2NO6 — CID 9015453

IUPAC4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H19F2NO6/c1-2-24-15(22)7-8-16(23)25-11-14(21)20-10-9-12-3-5-13(6-4-12)26-17(18)19/h3-8,17H,2,9-11H2,1H3,(H,20,21)/b8-7+
InChIKeyJHMILGNLBMTPTG-BQYQJAHWSA-N
MW371.34 g/mol
LogP1.61
Rot. Bonds10

About 4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate

4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 9015453) has the molecular formula C17H19F2NO6 and a molecular weight of 371.34 g/mol. Its IUPAC name is 4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID9015453
Molecular FormulaC17H19F2NO6
Molecular Weight371.34 g/mol
Exact Mass371.12
IUPAC Name4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H19F2NO6/c1-2-24-15(22)7-8-16(23)25-11-14(21)20-10-9-12-3-5-13(6-4-12)26-17(18)19/h3-8,17H,2,9-11H2,1H3,(H,20,21)/b8-7+
InChIKeyJHMILGNLBMTPTG-BQYQJAHWSA-N
XLogP1.61
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 27875047
ethyl N-[3-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-oxopropyl]carbamate
CID 46446447
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 9010152
2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 60672445
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286165
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847365
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16565200
2-(2-aminoethoxy)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 79473444
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 8578327
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 55397617
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387185
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405530

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (CID 9015453) is 4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(=O)NCCc1ccc(OC(F)F)cc1.
What is the InChIKey of 4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is JHMILGNLBMTPTG-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H19F2NO6/c1-2-24-15(22)7-8-16(23)25-11-14(21)20-10-9-12-3-5-13(6-4-12)26-17(18)19/h3-8,17H,2,9-11H2,1H3,(H,20,21)/b8-7+.
What are the key properties of 4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 371.34 g/mol, XLogP of 1.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 9015453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).